Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.1g, 0.25g, 5g, 10g, 25g
- Available purity: >95%
- Inventory rows with stock: 11
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | -- | 5 In Stock | Shanghai | Inquiry |
| 1g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 0.1g | -- | 2 In Stock | Beijing | Inquiry |
| 0.1g | >95% | 2 In Stock | Beijing | Inquiry |
| 0.25g | -- | 1 In Stock | Shenzhen | Inquiry |
| 0.25g | >95% | 1 In Stock | Beijing | Inquiry |
| 5g | -- | 1 In Stock | Shanghai | Inquiry |
| 5g | >95% | 1 In Stock | Beijing | Inquiry |
| 10g | -- | 1 In Stock | Shanghai | Inquiry |
| 10g | >95% | 1 In Stock | Shenzhen | Inquiry |
| 25g | >95% | 1 In Stock | Beijing | Inquiry |
| 25g | -- | 0 Out of Stock | Shenzhen | Inquiry |
220664-31-3 / methyl 3-bromo-1H-indole-2-carboxylate
Basic Information
CAS
220664-31-3
Multi CAS
No
Molecular Formula
C10H8BrNO2
Molecular Weight
254.080000
Exact Mass
252.973840
SMILES
COC(=O)C1=C(C2=CC=CC=C2N1)Br
InChI
InChI=1S/C10H8BrNO2/c1-14-10(13)9-8(11)6-4-2-3-5-7(6)12-9/h2-5,12H,1H3
InChIKey
FSLMMQAVWOFUOM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.34
TPSA
42.09
LogP / Solubility
WLOGP
2.72
MLOGP
2.4
XLogP3
2.9
Consensus LogP
2.67
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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